2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide

C23H19F5N2O3 — CID 165143837

IUPAC2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide
SMILESO=C(Cc1c(F)cc(CO)c2cnccc12)NC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H19F5N2O3/c24-20-2-1-14(8-19(20)23(26,27)28)33-15-6-13(7-15)30-22(32)9-17-16-3-4-29-10-18(16)12(11-31)5-21(17)25/h1-5,8,10,13,15,31H,6-7,9,11H2,(H,30,32)
InChIKeySWJRVPQTGHNPMI-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.29
Rot. Bonds6

About 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide

2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide (PubChem CID 165143837) has the molecular formula C23H19F5N2O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide
PubChem CID165143837
Molecular FormulaC23H19F5N2O3
Molecular Weight466.41 g/mol
Exact Mass466.13
IUPAC Name2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide
SMILESO=C(Cc1c(F)cc(CO)c2cnccc12)NC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H19F5N2O3/c24-20-2-1-14(8-19(20)23(26,27)28)33-15-6-13(7-15)30-22(32)9-17-16-3-4-29-10-18(16)12(11-31)5-21(17)25/h1-5,8,10,13,15,31H,6-7,9,11H2,(H,30,32)
InChIKeySWJRVPQTGHNPMI-UHFFFAOYSA-N
XLogP4.29
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide?
The IUPAC name of 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide (CID 165143837) is 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide.
What is the SMILES notation for 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide?
The canonical SMILES for 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide is O=C(Cc1c(F)cc(CO)c2cnccc12)NC1CC(Oc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide?
The InChIKey is SWJRVPQTGHNPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N2O3/c24-20-2-1-14(8-19(20)23(26,27)28)33-15-6-13(7-15)30-22(32)9-17-16-3-4-29-10-18(16)12(11-31)5-21(17)25/h1-5,8,10,13,15,31H,6-7,9,11H2,(H,30,32).
What are the key properties of 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide?
2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide has a molecular weight of 466.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-8-(hydroxymethyl)isoquinolin-5-yl]-N-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]acetamide is sourced from PubChem (CID 165143837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).